5-[[(1S,5R,6S)-1-[1-(4-fluorophenyl)-6-methylindazol-5-yl]-6-phenyl-3-azabicyclo[3.1.0]hexan-3-yl]sulfonyl]-1,3-thiazole

C28H23FN4O2S2 — CID 168960894

IUPAC5-[[(1S,5R,6S)-1-[1-(4-fluorophenyl)-6-methylindazol-5-yl]-6-phenyl-3-azabicyclo[3.1.0]hexan-3-yl]sulfonyl]-1,3-thiazole
SMILESCc1cc2c(cnn2-c2ccc(F)cc2)cc1[C@@]12CN(S(=O)(=O)c3cncs3)C[C@@H]1[C@H]2c1ccccc1
InChIInChI=1S/C28H23FN4O2S2/c1-18-11-25-20(13-31-33(25)22-9-7-21(29)8-10-22)12-23(18)28-16-32(37(34,35)26-14-30-17-36-26)15-24(28)27(28)19-5-3-2-4-6-19/h2-14,17,24,27H,15-16H2,1H3/t24-,27-,28+/m1/s1
InChIKeySVGRKZBFPBHRMM-RTVRTQBESA-N
MW530.65 g/mol
LogP5.29
Rot. Bonds5

About 5-[[(1S,5R,6S)-1-[1-(4-fluorophenyl)-6-methylindazol-5-yl]-6-phenyl-3-azabicyclo[3.1.0]hexan-3-yl]sulfonyl]-1,3-thiazole

5-[[(1S,5R,6S)-1-[1-(4-fluorophenyl)-6-methylindazol-5-yl]-6-phenyl-3-azabicyclo[3.1.0]hexan-3-yl]sulfonyl]-1,3-thiazole (PubChem CID 168960894) has the molecular formula C28H23FN4O2S2 and a molecular weight of 530.65 g/mol. Its IUPAC name is 5-[[(1S,5R,6S)-1-[1-(4-fluorophenyl)-6-methylindazol-5-yl]-6-phenyl-3-azabicyclo[3.1.0]hexan-3-yl]sulfonyl]-1,3-thiazole.

Molecular Properties

Compound Name5-[[(1S,5R,6S)-1-[1-(4-fluorophenyl)-6-methylindazol-5-yl]-6-phenyl-3-azabicyclo[3.1.0]hexan-3-yl]sulfonyl]-1,3-thiazole
PubChem CID168960894
Molecular FormulaC28H23FN4O2S2
Molecular Weight530.65 g/mol
Exact Mass530.12
IUPAC Name5-[[(1S,5R,6S)-1-[1-(4-fluorophenyl)-6-methylindazol-5-yl]-6-phenyl-3-azabicyclo[3.1.0]hexan-3-yl]sulfonyl]-1,3-thiazole
SMILESCc1cc2c(cnn2-c2ccc(F)cc2)cc1[C@@]12CN(S(=O)(=O)c3cncs3)C[C@@H]1[C@H]2c1ccccc1
InChIInChI=1S/C28H23FN4O2S2/c1-18-11-25-20(13-31-33(25)22-9-7-21(29)8-10-22)12-23(18)28-16-32(37(34,35)26-14-30-17-36-26)15-24(28)27(28)19-5-3-2-4-6-19/h2-14,17,24,27H,15-16H2,1H3/t24-,27-,28+/m1/s1
InChIKeySVGRKZBFPBHRMM-RTVRTQBESA-N
XLogP5.29
TPSA68.09 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.65
LogP ≤ 55.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 5-[[(1S,5R,6S)-1-[1-(4-fluorophenyl)-6-methylindazol-5-yl]-6-phenyl-3-azabicyclo[3.1.0]hexan-3-yl]sulfonyl]-1,3-thiazole with MolForge

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Related Compounds

1-(4-fluorophenyl)-6-methyl-5-[(1S,5R,6S)-6-phenyl-3-pyrrolidin-1-ylsulfonyl-3-azabicyclo[3.1.0]hexan-1-yl]indazole
CID 168961195
1-(4-fluorophenyl)-6-methyl-5-[(1R,5S,6R)-6-phenyl-3-propan-2-ylsulfonyl-3-azabicyclo[3.1.0]hexan-1-yl]indazole
CID 169012394
1-(4-fluorophenyl)-6-methyl-5-[(1S,5R,6S)-6-(4-methylphenyl)-3-(2-methyltriazol-4-yl)sulfonyl-3-azabicyclo[3.1.0]hexan-1-yl]indazole
CID 170044618
1-(4-fluorophenyl)-6-methyl-5-[(1R,5S,6R)-6-phenyl-3-(1-phenylethenyl)-3-azabicyclo[3.1.0]hexan-1-yl]indazole
CID 170044799
[(1S,5R,6S)-1-[1-(4-fluorophenyl)-6-methylindazol-5-yl]-6-phenyl-3-azabicyclo[3.1.0]hexan-3-yl]-(4-isocyanophenyl)methanone
CID 169012535
[(1S,5R,6S)-1-[1-(4-fluorophenyl)-6-methylindazol-5-yl]-6-phenyl-3-azabicyclo[3.1.0]hexan-3-yl]-(oxan-4-yl)methanone
CID 168960868
[(1S,5R,6S)-1-[1-(4-fluorophenyl)-6-methylindazol-5-yl]-6-phenyl-3-azabicyclo[3.1.0]hexan-3-yl]-(3-methoxyphenyl)methanone
CID 168960741
2-[(1R,5R,6R)-1-[1-(4-fluorophenyl)-6-methylindazol-5-yl]-3-(2-methyltriazol-4-yl)sulfonyl-3-azabicyclo[3.1.0]hexan-6-yl]-1,3-benzoxazole
CID 168960897
[(1R,5S,6R)-1-[1-(4-fluorophenyl)-6-methylindazol-5-yl]-6-phenyl-3-azabicyclo[3.1.0]hexan-3-yl]-[6-(trifluoromethyl)-2-pyridinyl]methanone
CID 168960949
[(1R,5S,6R)-1-[1-(4-fluorophenyl)-6-methylindazol-5-yl]-6-phenyl-3-azabicyclo[3.1.0]hexan-3-yl]-[5-(trifluoromethyl)-2-pyridinyl]methanone
CID 168961175
[(1R,5S,6R)-1-[1-(4-fluorophenyl)-6-methylindazol-5-yl]-6-phenyl-3-azabicyclo[3.1.0]hexan-3-yl]-[3-(trifluoromethyl)-2-pyridinyl]methanone
CID 168960999
[1-[1-(4-fluorophenyl)-6-methylindazol-5-yl]-6-pyridin-2-yl-3-azabicyclo[3.1.0]hexan-3-yl]-phenylmethanone
CID 168961067

Frequently Asked Questions

What is the IUPAC name of 5-[[(1S,5R,6S)-1-[1-(4-fluorophenyl)-6-methylindazol-5-yl]-6-phenyl-3-azabicyclo[3.1.0]hexan-3-yl]sulfonyl]-1,3-thiazole?
The IUPAC name of 5-[[(1S,5R,6S)-1-[1-(4-fluorophenyl)-6-methylindazol-5-yl]-6-phenyl-3-azabicyclo[3.1.0]hexan-3-yl]sulfonyl]-1,3-thiazole (CID 168960894) is 5-[[(1S,5R,6S)-1-[1-(4-fluorophenyl)-6-methylindazol-5-yl]-6-phenyl-3-azabicyclo[3.1.0]hexan-3-yl]sulfonyl]-1,3-thiazole.
What is the SMILES notation for 5-[[(1S,5R,6S)-1-[1-(4-fluorophenyl)-6-methylindazol-5-yl]-6-phenyl-3-azabicyclo[3.1.0]hexan-3-yl]sulfonyl]-1,3-thiazole?
The canonical SMILES for 5-[[(1S,5R,6S)-1-[1-(4-fluorophenyl)-6-methylindazol-5-yl]-6-phenyl-3-azabicyclo[3.1.0]hexan-3-yl]sulfonyl]-1,3-thiazole is Cc1cc2c(cnn2-c2ccc(F)cc2)cc1[C@@]12CN(S(=O)(=O)c3cncs3)C[C@@H]1[C@H]2c1ccccc1.
What is the InChIKey of 5-[[(1S,5R,6S)-1-[1-(4-fluorophenyl)-6-methylindazol-5-yl]-6-phenyl-3-azabicyclo[3.1.0]hexan-3-yl]sulfonyl]-1,3-thiazole?
The InChIKey is SVGRKZBFPBHRMM-RTVRTQBESA-N. The full InChI is InChI=1S/C28H23FN4O2S2/c1-18-11-25-20(13-31-33(25)22-9-7-21(29)8-10-22)12-23(18)28-16-32(37(34,35)26-14-30-17-36-26)15-24(28)27(28)19-5-3-2-4-6-19/h2-14,17,24,27H,15-16H2,1H3/t24-,27-,28+/m1/s1.
What are the key properties of 5-[[(1S,5R,6S)-1-[1-(4-fluorophenyl)-6-methylindazol-5-yl]-6-phenyl-3-azabicyclo[3.1.0]hexan-3-yl]sulfonyl]-1,3-thiazole?
5-[[(1S,5R,6S)-1-[1-(4-fluorophenyl)-6-methylindazol-5-yl]-6-phenyl-3-azabicyclo[3.1.0]hexan-3-yl]sulfonyl]-1,3-thiazole has a molecular weight of 530.65 g/mol, XLogP of 5.29, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(1S,5R,6S)-1-[1-(4-fluorophenyl)-6-methylindazol-5-yl]-6-phenyl-3-azabicyclo[3.1.0]hexan-3-yl]sulfonyl]-1,3-thiazole is sourced from PubChem (CID 168960894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).